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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Packaging HEP Heterogeneous Mini-apps for Portable Benchmarking and Facility Evaluation on Modern HPCs

High Energy Physics (HEP) experiments are making increasing use of GPUs and GPU dominated High Performance Computer facilities. Both the software and hardware of these systems are rapidly evolving, creating challenges for experiments to make informed decisions as to where they wish to devote resources. In its first phase, the High Energy Physics Center for Computational Excellence (HEP-CCE) produced portable versions of a number of heterogeneous HEP mini-apps, such as p2r, FastCaloSim, Patatrack and the WireCell Toolkit, that exercise a broad range of GPU characteristics, enabling cross platform and facility benchmarking and evaluation. However, these miniapps still require a significant amount of manual intervention to deploy on a new facility. We present our work in developing turn-key deployments of these mini-apps, where by means of containerization and automated configuration and build techniques such as Spack, we are able to quickly test new hardware, software, environments and entire facilities with minimal user intervention, and then track performance metrics over time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Packaging HEP Heterogeneous Mini-apps for Portable Benchmarking and Facility Evaluation on Modern HPCs

High Energy Physics (HEP) experiments are making increasing use of GPUs and GPU dominated High Performance Computer facilities. Both the software and hardware of these systems are rapidly evolving, creating challenges for experiments to make informed decisions as to where they wish to devote resources. In its first phase, the High Energy Physics Center for Computational Excellence (HEP-CCE) produced portable versions of a number of heterogeneous HEP mini-apps, such as \ptor, FastCaloSim, Patatrack and the WireCell Toolkit, that exercise a broad range of GPU characteristics, enabling cross platform and facility benchmarking and evaluation. However, these mini-apps still require a significant amount of manual intervention to deploy on a new facility. We present our work in developing turn-key deployments of these mini-apps, where by means of containerization and automated configuration and build techniques such as Spack, we are able to quickly test new hardware, software, environments and entire facilities with minimal user intervention, and then track performance metrics over time.

Atif, Mohammad [Brookhaven] (ORCID:000000026889770↗
DOE OSTI2021

MaPPeRTrac

Massively Parallel, Portable, and Reproducible Tractography (MaPPeRTrac) is a brain tractography workflow for high performance computing. It incorporates novel technologies to simplify and accelerate neuroimaging research.

MADDURI, RAVIK↗
DOE OSTI2021

Massively Parallel and Portable Genomic Sequence Analysis

Massively Parallel and Portable Genomic Sequence Analysis (mappgene) is a sequencing analysis workflow for high performance computing. It incorporates novel technologies to simplify and accelerate genetics research.

Moon, Josephy↗
DOE OSTI2025

VerifyIO: Verifying Adherence to Parallel I/O Consistency Semantics

VerifyIO is a tool designed for verifying I/O consistency semantics in High-Performance Computing (HPC) applications. It addresses the challenges of ensuring correctness and portability across different I/O consistency models, such as POSIX, Commit, Session, and MPI-IO. By analyzing execution traces, detecting conflicts, and verifying synchronization adherence, VerifyIO provides actionable insights for both application developers and I/O library designers.

Wang, Chen [Lawrence Livermore National Laboratory↗
DOE OSTI2024

Improving Self-Driving Labs: Quantifying System-Level Experiment Repeatability and Broadening Instrument-Level Compatibility

Modular Autonomous Research System (MARS) is a self-driving laboratory (SDL) which performs wet-lab science with peptide-lanthanide combinations in an automated and, ultimately, an autonomous manner to aid in soil analysis for domestic lithium mining. Autonomous experimentation involves automated experimentation, experiment planning, and active learning. MARS consists of a 6-axis robotic arm (UR5e) on a linear rail, pipette robots (Opentrons 2), and microplate readers. These components transport, operate on, and collect data with chemical solutions in standard labware. For effective autonomy, MARS must perform system-level labware operations repeatably, plan experiments autonomously, and be portable between research-domains. Repeatability is evaluated by labware placement precision, such that future operations can properly locate labware, as well as the elapsed time, so that low variance mean estimates of experiment duration can inform high-level researcher decision making. Autonomous experiment planning is the next step to decouple experimentation from human management; however, there is a conflict between the ideal system-level experiment goals and the constraints imposed by instruments’ limitations. Sub-domain portability is a long-term goal to extend MARS’ research beyond the chemistry of peptide-lanthanide binding to other sub-domains without having to invest significant overhead to system retrofitting. To address these goals, we manually trained the robotic arm labware placement and modelled statistical failurerate and uncertainty Additionally, we benchmarked the duration and variance of each experiment sub-operation as a heuristic for research decision making. Next, we use a parameterized geometric program (PGP) approach to design experiments that optimize system-level objectives and satisfy instrument-level constraints. Lastly, we proposed a Python framework to maximize MARS’ extensibility to other scientific sub-domains through a JSON-based experiment specification.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Portable C++ Code that can Look and Feel Like Fortran Code with Yet Another Kernel Launcher (YAKL)

This paper introduces the Yet Another Kernel Launcher (YAKL) C++ portability library, which strives to enable user-level code with the look and feel of Fortran code. The intended audience includes both C++ developers and Fortran developers unfamiliar with C++. The C++ portability approach is briefly explained, YAKL’s main features are described, and code examples are given that demonstrate YAKL’s usage. YAKL fills a niche capability important particularly to scientific applications seeking to port Fortran code quickly to a portable C++ library. YAKL places heavy emphasis on simplicity, readability, and productivity with performance mainly emphasizing Graphics Processing Units (GPUs). Central to YAKL’s ability to allow Fortran-like user-level code are three features: (1) a multi-dimensional Array class that allows Fortran behavior; (2) a limited library of Fortran intrinsic functions; and (3) an efficient pool allocator that transparently enables cheap frequent allocations and deallocations of YAKL Arrays. While YAKL allows Fortran-style code, it also allows Arrays that exhibit C-like behavior as well, including row-major index ordering and lower bounds of “0”. YAKL currently supports CPUs, CPU threading, and Nvidia, AMD, and Intel GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Optimizing Irregular Communication with Neighborhood Collectives and Locality-Aware Parallelism

Irregular communication often limits both the performance and scalability of parallel applications. Typically, applications individually implement irregular communication as point-to-point, and any optimizations are integrated directly into the application. As a result, these optimizations lack portability. It is difficult to optimize point-to-point messages within MPI, as the interface for single messages provides no information on the collection of all communication to be performed. However, the persistent neighbor collective API, released in the MPI 4 standard, provides an interface for portable optimizations of irregular communication within MPI libraries. This paper presents methods for implementing existing optimizations for irregular communication within neighborhood collectives, analyzes the impact of replacing point-to-point communication in existing codebases such as Hypre BoomerAMG with neighborhood collectives, and finally shows up to a 1.38x speedup on sparse matrix-vector multiplication communication within a BoomerAMG solve through the use of our optimized neighbor collectives. Here, the authors analyze three implementations of persistent neighborhood collectives for Alltoallv: an unoptimized wrapper of standard point-to-point communication, and two locality-aware aggregating methods. The second locality-aware implementation exposes an non-standard interface to perform additional optimization, and the authors present the additional 0.07x speedup from the extended interface. All optimizations are available in an open-source codebase, MPI Advance, which sits on top of MPI, allowing for optimizations to be added into existing codebases regardless of the system MPI install.

AMG↗
DOE OSTI2025

Extending SEER for Extreme Heterogeneity

Heterogeneous and multi-device nodes are increasingly common in high-performance computing and data centers, yet existing programming models often lack simple, transparent, and portable support for these diverse architectures. The main contribution of this work is the development of novel SEER capabilities to address this challenge by providing a descriptive programming model that allows applications to seamlessly leverage heterogeneous nodes across various device types. SEER uses efficient memory management and can select the proper device[s] depending on the computational cost of the applications. This is completely transparent to the programmer, thereby providing a highly productive programming environment. Integrating extreme heterogeneity into the SEER library as shown with the use of NVIDIA and AMD GPUs simultaneously allows it to expand and exploit the performance possibilities. Our analysis based on the well-known Conjugate Gradient algorithm reports accelerations above 1.5 × on computationally demanding steps of such an algorithm by using both architectures simultaneously.

Teranishi, Keita [ORNL] (ORCID:0000000166472690)↗
DOE OSTI2020

Raman spectroscopy coupled with ambient ionization mass spectrometry: A forensic laboratory investigation into rapid and simple dual instrumental analysis techniques

We present a laboratory experiment, developed around a pair of instrumental analysis techniques, Raman spectroscopy and ambient ionization mass spectrometry (MS), conducted by senior chemistry undergraduate students for bulk analysis of over-the-counter drugs using benchtop versions of the two instruments, as well as trace analysis of illicit drugs utilizing the corresponding portable instruments. The identification and confirmation of seized drugs is a routine operation in forensic laboratories that can be simplified using these two instrumental techniques in tandem. Bulk samples are readily analyzed using conventional Raman spectroscopy followed by paper cone spray ionization (PCSI) MS, while trace analysis is allowed by a simple single-substrate dual-analyzer method using surface enhanced Raman spectroscopy (SERS) from paper followed by paper spray ionization (PSI) MS. The introduction of these novel strategies to the students exposed them to potential career paths in forensic science by means of a hands-on experience that provided fundamental knowledge about this set of analytical methods, including intercomparisons of their performance, as well as practical issues like costs, regulations and databases. The use of portable instrumentation represents an additional learning experience for the students, considering that it is cutting-edge technology that is just now being transferred from academic to industrial labs and that it allows a valuable discussion of the advantages and disadvantages of bringing the laboratory to the field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

CommBench: Micro-Benchmarking Hierarchical Networks with Multi-GPU, Multi-NIC Nodes

Modern high-performance computing systems have multiple GPUs and network interface cards (NICs) per node. The resulting network architectures have multilevel hierarchies of subnetworks with different interconnect and software technologies. These systems offer multiple vendor-provided communication capabilities and library implementations (IPC, MPI, NCCL, RCCL, OneCCL) with APIs providing varying levels of performance across the different levels. Understanding this performance is currently difficult because of the wide range of architectures and programming models (CUDA, HIP, OneAPI). We present CommBench, a library with cross-system portability and a high-level API that enables developers to easily build microbenchmarks relevant to their use cases and gain insight into the performance (bandwidth & latency) of multiple implementation libraries on different networks. We demonstrate CommBench with three sets of microbenchmarks that profile the performance of six systems. Our experimental results reveal the effect of multiple NICs on optimizing the bandwidth across nodes and also present the performance characteristics of four available communication libraries within and across nodes of NVIDIA, AMD, and Intel GPU networks.

Hidayetoglu, Mert↗
DOE OSTI2024

Numerical eigen-spectrum slicing, accurate orthogonal eigen-basis, and mixed-precision eigenvalue refinement using OpenMP data-dependent tasks and accelerator offload

Performing a variety of numerical computations efficiently and, at the same time, in a portable fashion requires both an overarching design followed by a number of implementation strategies. All of these are exemplified below as we present transitioning the PLASMA numerical library from relying on dependence-driven large tasks to achieving utilization of fine grain tasking and offload to hardware accelerators while keeping its core dependence sets: OpenMP source code pragmas and runtime for most system-level functionality and basic low-level numerical kernels provided directly by hardware vendors or open source projects with vendor contributions. We also present new algorithmic methods and their efficient parallel implementations including fine grained tasking for eigen-spectrum slicing and offload for mixed-precision eigenvalue refinement. We provide performance, scaling, and numerical results showing sizable gains over the available solutions from either the open source and vendor-provided packages.

Luszczek, Piotr↗
DOE OSTI2024

Developing multi-gene CRISPRa/i programs to accelerate DBTL cycles in ABF hosts engineered for chemical production

This project developed and implemented a modular CRISPR activation and interference (CRISPRa/i) platform to accelerate strain optimization and pathway development for industrially relevant microbial hosts. By integrating multiplexed transcriptional perturbation tools with data-driven Design–Build–Test–Learn (DBTL) workflows, the team achieved reductions in cycle time and enhanced production of industrial aromatics, particularly 4-aminocinnamic acid (4-ACA), in Pseudomonas putida. Key accomplishments included: ● Development of a robust, tunable CRISPRa/i system in P. putida that enabled efficient multi-target gene regulation via guide RNA (gRNA) programs ● Completion of two full DBTL cycles, guided by machine learning (ML) models trained on transcriptomic and performance data, reducing engineering time by over 30% ● Optimization of multi-gene regulatory programs to balance expression of host and pathway modules, improve 4-ACA titers, and resolve metabolic bottlenecks ● Demonstration of system portability through a limited proof-of-concept extension in Acinetobacter baylyi, underscoring the generalizability of the approach ● Evaluation of strain performance on lignocellulosic biomass-derived substrates, demonstrating the feasibility of converting renewable carbon into aromatic building blocks These results illustrate the feasibility of applying ML-guided CRISPRa/i perturbation strategies to accelerate strain development in complex microbial systems. The resulting tools and datasets contribute to DOE objectives by improving platform predictability, reducing development costs, and enabling broader access to sustainable, economically viable bioproduction technologies.

09 BIOMASS FUELS↗
DOE OSTI2025

Portable Distortion Free Large Solid Angle Coverage Detector

Neutron single crystal diffractometers require large solid angle coverage for optimum performance. This can be achieved by tiling flat detectors in a cylindrical or spherical geometry, but results in large gaps in detector coverage and parallax distortion. The detector edges exhibit degraded resolution, distortion, and gamma rejection. Since the detector edge regions are a significant fraction of the detector active area, they must be removed from the experimental data set, requiring extra beam time to collect enough analysis data. A spherical detector with a continuous surface would effectively address this issue while eliminating most boundary ‘dead’ areas. Here we report on the development of a novel hemispherical shaped neutron detector using seamlessly tiled readout modules to form the desired shape. The heart of the detector is a specially developed curved neutron scintillator coupled to high resolution silicon photomultiplier (SiPM) Anger cameras via custom made fiber optic tapers (FOTs). The detector has been assembled and initial tests have been conducted at the High Flux Isotope Reactor (HFIR) beamlines at Oak Ridge National Laboratory (ORNL). Here, in this work, we describe details of the scintillator design, fabrication and characterization, evaluation of individual detector modules, the details of the detector design implementation, and evaluation of the assembled detector at ORNL beamlines.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Generic Discretization Library

The GenDiL library is a collection of C++ software abstractions designed to discretize and solve partial differential equations (PDEs) for high-performance computing (HPC) applications. Its primary focus is on modern C++ generic programming, which helps ensure portability across various hardware architectures. The central idea behind the library is to provide building blocks for numerical algorithms-such as discretization methods and iteration patterns-so that domain experts can focus on the math, rather than the low-level details of hardware or implementation. By defining abstractions for data types, iteration over computational grids, and scheduling of operations, the library isolates the high-level PDE algorithms from the platform-specific optimizations needed to achieve efficient performance.

Dudouit, Yohann [Lawrence Livermore National Labor↗
DOE OSTI2024

Luminescent Materials for the Detection of Economically Critical Metals in Harsh Environments

Renewable energy technologies used for electric vehicles and wind turbines are heavily reliant upon metals, such as rare earth elements, cobalt, lithium, and nickel. Indeed, there are 50 minerals that are currently considered “economically critical” by the 2022 United States Geological Survey. With anticipated global adoption of renewable energy technologies, producing sufficient metals to meet this demand presents a significant challenge, particularly due to the current monopolistic market for many of these metals. The production of metals from unconventional sources, such as coal utilization byproducts, is one of many promising strategies to boost domestic supply. However, sensitive, rapid, and inexpensive characterization technologies are needed to minimize production costs associated with metals prospecting and processing. Photoluminescence-based sensing techniques are particularly intriguing due to their potential for low cost and portability, coupled with high sensitivity and selectivity. This presentation focuses on the development of high-performance sensing materials for a range of critical metals, including metal-organic frameworks capable of sensitizing detection of parts-per-billion concentrations of six different rare earth elements, nanoparticles that can detect down to 600 parts-per-billion levels of cobalt, and thin films that sense aluminum down to 120 parts-per-billion. These materials are highly selective, capable of withstanding low pH conditions, and provide a response within minutes. Importantly, each sensing material is integrated with a custom-built, fully portable fiber-optic spectrometer for potential field deployment, providing significant cost savings over commercial instruments, along with potential advantages such as material regeneration for use across multiple sensing cycles and solvent removal for enhanced emission signal. These results highlight the exciting potential of luminescence platforms as cost-effective alternatives for metals characterization.

Crawford, Scott↗
DOE OSTI2023

Radiometric Testing of Germicidal UV Products, Round 1: UV-C Towers and Whole-Room Luminaires (CALiPER Full Report)

This report analyzes the independently tested performance of 13 germicidal ultraviolet (GUV) products purchased between February and July 2022. The products were of three different types: • Seven portable, consumer-oriented GUV towers designed to be placed on the floor or a desk of an unoccupied room to disinfect air and surfaces. Five of these products used LED sources and two products used low-pressure mercury (LPM) sources. • One non-portable GUV whole-room luminaire designed to be installed on a ceiling to disinfect air when a room is occupied. This product used an LED source. • Five non-portable GUV troffer or high-bay style whole-room luminaires designed to be installed in or suspended from a ceiling to disinfect air and surfaces when a room is unoccupied. All five used LPM sources. Radiometric and electrical performance was evaluated for all 13 products. Photobiological safety was also assessed for two of the products because their documentation included testable claims. The test results were compared across products and to manufacturer or vendor claims. The testing identified many issues related to the accuracy of reported GUV product performance. Claims were often untestable, contradictory, ambiguous, or used incorrect units and/or terminology. And when claims were testable, they often did not match test results. For example, three products that claimed to emit UV-C emitted only UV-A. These product claim issues were more numerous with consumer-oriented tower products, but problems with accurate performance claims were found across all products. The UV-C radiant efficiency of the products varied widely, even among similar products using the same source technologies. For example, the UV-C radiant efficiency of LPM products varied by greater than a factor of three for the same product type, indicating a large potential energy savings opportunity for products that are better designed for efficiency. LED products had orders-of-magnitude lower UV-C radiant efficiency than LPM products. Several testing challenges and limitations were identified. Most significant among these is the capability to accurately test and report the performance of larger GUV products. Integrating spheres require a specialized and costly coating to test UV, and the testing laboratory for this round of products had only a 20-inch diameter hemisphere with this capability. Only 2 of the 10 UV-C emitting products could be tested in this sphere. Goniometer testing had a different size limitation in that mirrors typically used to increase goniometer test distance to the far field are not reflective of UV and therefore could not be used to increase test distance. As a result, 7 of 13 products could not be tested far field. The implication is that electronic files of UV-C intensity data typically imported into design software for designing GUV applications may not be reliable for predicting irradiance at arbitrary far-field distances. It is currently unclear if these are industry-wide testing laboratory limitations, and what solutions may exist to address them. Specifiers and buyers of GUV products will need accurate performance claims and data to safely and effectively deploy GUV technology to reduce the transmission of diseases in buildings. This CALiPER GUV Round 1 report demonstrates the significant education and training that is needed for manufacturers and vendors to accurately test and report the performance of their GUV products. Further standards and guidelines are needed to improve test methods, address testing limitations, and improve reporting of product performance. Additionally, the wide range in UV-C radiant efficiency of GUV products means there is a large energy-savings opportunity for more energy efficient GUV products.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

ERDE: The Earth-Field Resonance Detection and Evaluation Devices

Researchers at Los Alamos have developed the Earth-field Resonance Detection and Evaluation devices, or ERDE (German for “Earth”) which brings portable chemical analysis and identification into the field. ERDE uses the Earth’s magnetic field to perform nuclear magnetic resonance measurements without the need for sample preparation, costly cryogens, or calibration procedures, meaning it is extremely user-friendly. In fact, using the Earth’s magnetic field allows detection and identification of chemical species through non-magnetic pipes without sampling, reducing the likelihood of costly biofouling. This innovative new device brings together these outstanding benefits to improve processes in the detection of noxious chemicals in water supplies as well as the identification of toxic materials anywhere. There are two fully-functional ERDE prototypes and efforts are underway to miniaturize the system further for improved portability, increased sensitivity, and expanded capabilities. The Laboratory is seeking qualified licensing or CRADA partners to finalize development of this system.

47 OTHER INSTRUMENTATION↗